UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S)-2-(azocan-1-yl)-3-methyl-butyl]cyclopropanamine N-[(2S)-2-(azocan-1-yl)-3-methyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.52 8.82 -107.76 3 2 2 21 240.435 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R)-2-(azocan-1-yl)-3-methyl-butyl]cyclopropanamine N-[(2R)-2-(azocan-1-yl)-3-methyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.52 9.5 -108.11 3 2 2 21 240.435 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S)-2-(azocan-1-yl)propyl]cyclopropanamine N-[(2S)-2-(azocan-1-yl)propyl]cy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.74 8.15 -102.66 3 2 2 21 212.381 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R)-2-(azocan-1-yl)propyl]cyclopropanamine N-[(2R)-2-(azocan-1-yl)propyl]cy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.74 7.98 -105.28 3 2 2 21 212.381 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S)-2-(azocan-1-yl)butyl]cyclopropanamine N-[(2S)-2-(azocan-1-yl)butyl]cyc…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.28 8.37 -107.46 3 2 2 21 226.408 5 ↓
Hi High (pH 8-9.5) 3.28 7.07 -28.1 2 2 1 16 225.4 5 ↓
Mid Mid (pH 6-8) 3.28 7.65 -32.8 2 2 1 20 225.4 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R)-2-(azocan-1-yl)butyl]cyclopropanamine N-[(2R)-2-(azocan-1-yl)butyl]cyc…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.28 8.61 -103.44 3 2 2 21 226.408 5 ↓
Hi High (pH 8-9.5) 3.28 8.5 -26.25 2 2 1 16 225.4 5 ↓
Mid Mid (pH 6-8) 3.28 8.09 -33.28 2 2 1 20 225.4 5 ↓

Parameters Provided:

ring.id = 230803
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 230803 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=230803&filter.purchasability=annotated

Embed Link to Results